N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide

C11H12N4O5S — CID 110320363

IUPACN-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESCc1nnc(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C11H12N4O5S/c1-8-13-14-11(20-8)5-6-12-21(18,19)10-4-2-3-9(7-10)15(16)17/h2-4,7,12H,5-6H2,1H3
InChIKeyNXNVTNHTAWAHKW-UHFFFAOYSA-N
MW312.31 g/mol
LogP0.81
Rot. Bonds6

About N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide

N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 110320363) has the molecular formula C11H12N4O5S and a molecular weight of 312.31 g/mol. Its IUPAC name is N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
PubChem CID110320363
Molecular FormulaC11H12N4O5S
Molecular Weight312.31 g/mol
Exact Mass312.05
IUPAC NameN-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESCc1nnc(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C11H12N4O5S/c1-8-13-14-11(20-8)5-6-12-21(18,19)10-4-2-3-9(7-10)15(16)17/h2-4,7,12H,5-6H2,1H3
InChIKeyNXNVTNHTAWAHKW-UHFFFAOYSA-N
XLogP0.81
TPSA128.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]benzenesulfonamide
CID 110322553
4-fluoro-3-methyl-N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]benzenesulfonamide
CID 110320313
3,4-dimethoxy-N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]benzenesulfonamide
CID 110320319
N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide
CID 120868800
N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120868799
3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 172813710
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489
3-nitro-N-octylbenzenesulfonamide
CID 19681347
N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120863717
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976
N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 110738037
N-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 7150797

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide (CID 110320363) is N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide is Cc1nnc(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is NXNVTNHTAWAHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5S/c1-8-13-14-11(20-8)5-6-12-21(18,19)10-4-2-3-9(7-10)15(16)17/h2-4,7,12H,5-6H2,1H3.
What are the key properties of N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide?
N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 312.31 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110320363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).